Crystallography Open Database

Information card for entry 4024967

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Coordinates	4024967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22
Calculated formula	C30 H22
SMILES	c1cccc2c1C1C3c4ccccc4C4C2C(C4c2ccccc32)c2ccccc12
Title of publication	Cage Hydrocarbons Derived from Dibenzosuberenone
Authors of publication	Marcus Pillekamp; Wasim Alachraf; Iris M. Oppel; Gerald Dyker
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8355 - 8358
a	8.384 ± 0.004 Å
b	19.596 ± 0.011 Å
c	11.798 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1938.4 ± 1.7 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	2
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1029
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	0.829
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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